Understanding complex materials using high definition mass spectrometry
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The document discusses the Waters Synapt G2-SI HDMS instrument, emphasizing its capabilities in characterizing complex materials through enhanced structural elucidation and ion mobility measurements. It highlights the importance of collision cross sections (CCS) and the data processing software developed for specific applications in various fields, including petroleum. The presentation showcases various case studies and comparisons of different material samples using the technology.
![©2015 Waters Corporation 30
MS/MS in petroleomics applications
[C13H22S + 107Ag]+, DBE = 3
Ion
isolated
by
quadrupole
-H2S
-H2S
-C3H4
-CH2S
SHR
S
R
With thanks to Dr. Priscila Lalli,
visiting researcher, NHMFL, FSU](https://image.slidesharecdn.com/anon-understandingcomplexmaterialsusinghighdefinitionmassspectrometryeleanorriches-150108053423-conversion-gate01/85/Understanding-complex-materials-using-high-definition-mass-spectrometry-30-320.jpg)
Understanding complex materials using high definition mass spectrometry
- 1. ©2015 Waters Corporation 1 Understanding Complex Materials using High Definition Mass Spectrometry Eleanor Riches, Ph.D. Principal Scientist 03 November 2014
- 2. ©2015 Waters Corporation 2 Presentation Overview Enhanced Structural Characterisation Comparing Complex Samples Overview of the SYNAPT G2-Si HDMS Instrument Introduction to Ion Mobility & Collisional Cross Section CCS: A Useful Identification Point
- 3. ©2015 Waters Corporation 3 The SYNAPT G2-Si HDMS Instrument
- 4. ©2015 Waters Corporation 4 SYNAPT G2-Si HDMS Technology: Ion sources
- 5. ©2015 Waters Corporation 5 SYNAPT G2-Si HDMS Technology: Ion sources MALDI ESI APCI APPI APGC ASAP DART DESI LDTD
- 6. ©2015 Waters Corporation 6 SYNAPT G2-Si HDMS Technology: QuanToF 50k FWHM
- 7. ©2015 Waters Corporation 7 SYNAPT G2-Si HDMS Technology: Ion mobility separation
- 8. ©2015 Waters Corporation 8 Ion Mobility and Collisional Cross Section (CCS)
- 9. ©2015 Waters Corporation 9 Turbomolecular Pumps Trap IMS Transfer Gate N2 Ar Ions In Ions Out 0.05mbar He 0.05mbar 3mbar Travelling Wave ion mobility separation
- 10. ©2015 Waters Corporation 10 C16H26 Branched structure C16H26 Straight chain structure C7H8 Travelling Wave ion mobility separation
- 11. ©2015 Waters Corporation 11 C16H26 Branched structure C16H26 Straight chain structure C7H8 Travelling Wave ion mobility separation
- 12. ©2015 Waters Corporation 12 C16H26 Branched structure C16H26 Straight chain structure C7H8 Travelling Wave ion mobility separation
- 13. ©2015 Waters Corporation 13 Collision Cross Section (CCS) Ion mobility MS measures an ion’s DRIFT TIME — Applying a calibration gives us COLLISION CROSS SECTION (CCS), a key physicochemical property of the species Polyalanine calibration CCS value Measured Drift Time
- 14. ©2015 Waters Corporation 14 Collision Cross Section (CCS) Ion mobility MS measures an ion’s DRIFT TIME — Applying a calibration gives us COLLISION CROSS SECTION (CCS), a key physicochemical property of the species Time-of-Flight MS measures an ion’s FLIGHT TIME — Applying a calibration gives us MASS TO CHARGE RATIO (m/z), and hence the ion’s mass: a key physicochemical property of the species Polyalanine calibration CCS value Measured Drift Time Sodium formate calibration m/z value Measured Flight Time
- 15. ©2015 Waters Corporation 15 What is CCS? • Chemical Structure (mass, size) • 3-dimensional Conformation (shape) Precise Physicochemical Property of an ion Important differentiating Characteristic of an ion
- 16. ©2015 Waters Corporation 16 CCS: A Useful Identification Point
- 17. ©2015 Waters Corporation 17 CCS: a useful identification point Matrix Rt (mins) %Error Pear 7.48 1.73 Boscalid expected retention time (Rt) 7.35 mins (standard): Matrix dependent retention time shifts
- 18. ©2015 Waters Corporation 18 CCS: a useful identification point Matrix Rt (mins) %Error Pear 7.48 1.73 Mandarin 7.55 2.65 Boscalid expected retention time (Rt) 7.35 mins (standard): Matrix dependent retention time shifts
- 19. ©2015 Waters Corporation 19 CCS: a useful identification point Matrix Rt (mins) %Error Pear 7.48 1.73 Mandarin 7.55 2.65 Leek 7.68 4.30 Boscalid expected retention time (Rt) 7.35 mins (standard): Matrix dependent retention time shifts
- 20. ©2015 Waters Corporation 20 CCS: a useful identification point Matrix Rt (mins) %Error Pear 7.48 1.73 Mandarin 7.55 2.65 Leek 7.68 4.30 Ginger 7.78 5.53 Boscalid expected retention time (Rt) 7.35 mins (standard): Matrix dependent retention time shifts
- 21. ©2015 Waters Corporation 21 CCS: a useful identification point Without CCS Without CCS With CCS m/z tolerance +/- 5ppm 10ppm 10ppm Rt tolerance +/- 2.5% 2.5% 2.5% CCS tolerance +/- - - 2% Correct IDs 7 8 8 False negatives 1 0 0 False positives 1 1 0 Using CCS filtering: 0% false positives and false negatives observed for pesticide formulation With thanks to Dr. Mike McCullagh
- 22. ©2015 Waters Corporation 22 Enhanced Structural Characterisation
- 23. ©2015 Waters Corporation 23 m/z Drift time Using the IMS region for fragmentation Precursor ions separated by IMS m/z Drift time Precursor and product ions are TIME ALIGNED
- 24. ©2015 Waters Corporation 24 m/z Drift time m/z Drift time 1st & 2nd generation product ions are TIME ALIGNED Ion isolated by quadrupole Product ions separated by IMS Precursor ion FRAGMENTED Using the IMS region for fragmentation
- 25. ©2015 Waters Corporation 25 BDAVBi Blue Dopant C52H40N2 693 693 616 448 525 256 168 MS Spectrum MS/MS Spectrum 356 N N Analysis of BDAVBi blue dopant
- 26. ©2015 Waters Corporation 26 Analysis of BDAVBi blue dopant OLED01_045.raw : 1 168 356 256 448 616 525 693 Drift time (Bins) m/z Separation of isomers N N Ion isolated by quadrupole
- 27. ©2015 Waters Corporation 27 Analysis of BDAVBi blue dopant OLED01_047.raw : 1 A A B B C C D D Ion isolated by quadrupole
- 28. ©2015 Waters Corporation 28 MS/MS in petroleomics applications
- 29. ©2015 Waters Corporation 29 MS/MS in petroleomics applications With thanks to Dr. Priscila Lalli, visiting researcher, NHMFL, FSU
- 30. ©2015 Waters Corporation 30 MS/MS in petroleomics applications [C13H22S + 107Ag]+, DBE = 3 Ion isolated by quadrupole -H2S -H2S -C3H4 -CH2S SHR S R With thanks to Dr. Priscila Lalli, visiting researcher, NHMFL, FSU
- 31. ©2015 Waters Corporation 31 MS/MS in petroleomics applications S1 Class, DBE = 3 With thanks to Dr. Priscila Lalli, visiting researcher, NHMFL, FSU
- 32. ©2015 Waters Corporation 32 Comparing Complex Samples
- 33. ©2015 Waters Corporation 33 Ion mobility data: Compared using HDMS Compare
- 34. ©2015 Waters Corporation 34 Asphaltene Sample 1 Ion mobility data: Two different asphaltene samples Asphaltene Sample 2
- 35. ©2015 Waters Corporation 35 Ion mobility data: Compared using HDMS Compare
- 36. ©2015 Waters Corporation 36 Ion mobility data: Compared using HDMS Compare
- 37. ©2015 Waters Corporation 37 PMMA infusion, ESI-SYNAPT G2 With thanks to Kirsten Craven Ion mobility data: Two different PMMA polymer samples
- 38. ©2015 Waters Corporation 38 Polymerix With thanks to Kirsten Craven Ion mobility data: Two different PMMA polymer samples
- 39. ©2015 Waters Corporation 39 With thanks to Kirsten Craven Ion mobility data: Two different PMMA polymer samples
- 40. ©2015 Waters Corporation 40 PetroOrg: Petroleum industry-specific software With thanks to Dr. Yuri E. Corilo, Developer of PetroOrg software, FFI & Omics LLC
- 41. ©2015 Waters Corporation 41 PetroOrg: Petroleum industry-specific software Example of a Carbon Number vs DBE plot for the N1 Class Example of a Van Krevelen diagram for the N1 Class With thanks to Dr. Yuri E. Corilo, Developer of PetroOrg software, FFI & Omics LLC
- 42. ©2015 Waters Corporation 42 Summary Waters’ SYNAPT G2-Si HDMS instrument, with its quadrupole – ion mobility-ToF geometry, is an unrivalled tool for the characterisation of complex materials The orthogonal separation offered by ion mobility enables powerful structural elucidation workflows Collisional Cross Section (CCS) measurements provide valuable confirmatory data points Ion mobility-specific software allows interactive data evaluation and processing Partnering and collaborating with key thought leaders has resulted in the development of unique petroleum industry- specific data processing software
- 43. ©2015 Waters Corporation 43 Thank you for your attention! Follow Chemical Materials on Twitter @WatersChemical 谢谢 どうも有難うございます。 정말 감사합니다